4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C195H184N24+10 — CID 161000096

IUPAC4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccc(C)nc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cccc(C)c2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccccc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cccnc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccncc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cnccc2C3)c1.Cc1ccc2c(n1)Cc1cc(-c3ccccc3C)[n+](C)cc1-2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1ccncc1C2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1cnccc1C2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1ncccc1C2
InChIInChI=1S/C21H21N2.C20H20N3.2C20H19N2.3C19H18N3.3C19H17N2/c1-13-8-9-15(3)18(10-13)21-22-20-11-17-14(2)6-5-7-16(17)19(20)12-23(21)4;1-12-5-6-13(2)16(9-12)20-22-19-10-18-15(8-7-14(3)21-18)17(19)11-23(20)4;1-13-8-9-14(2)17(10-13)20-21-19-11-15-6-4-5-7-16(15)18(19)12-22(20)3;1-13-6-4-5-7-16(13)20-11-15-10-19-17(9-8-14(2)21-19)18(15)12-22(20)3;1-12-4-5-13(2)16(8-12)19-21-18-9-14-10-20-7-6-15(14)17(18)11-22(19)3;1-12-4-5-13(2)15(8-12)19-21-18-9-14-6-7-20-10-16(14)17(18)11-22(19)3;1-12-6-7-13(2)15(9-12)19-21-18-10-17-14(5-4-8-20-17)16(18)11-22(19)3;1-13-6-3-4-8-16(13)18-11-15-10-14-7-5-9-20-19(14)17(15)12-21(18)2;1-13-5-3-4-6-16(13)19-10-14-9-15-11-20-8-7-17(15)18(14)12-21(19)2;1-13-5-3-4-6-16(13)19-10-15-9-14-7-8-20-11-17(14)18(15)12-21(19)2/h5-10,12H,11H2,1-4H3;5-9,11H,10H2,1-4H3;4-10,12H,11H2,1-3H3;4-9,11-12H,10H2,1-3H3;2*4-8,10-11H,9H2,1-3H3;4-9,11H,10H2,1-3H3;3-9,11-12H,10H2,1-2H3;2*3-8,10-12H,9H2,1-2H3/q10*+1
InChIKeyNLQMDCMUCVIZFM-UHFFFAOYSA-N
MW2863.78 g/mol
LogP34.88
Rot. Bonds10

About 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 161000096) has the molecular formula C195H184N24+10 and a molecular weight of 2863.78 g/mol. Its IUPAC name is 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID161000096
Molecular FormulaC195H184N24+10
Molecular Weight2863.78 g/mol
Exact Mass2861.51
IUPAC Name4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccc(C)nc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cccc(C)c2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccccc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cccnc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccncc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cnccc2C3)c1.Cc1ccc2c(n1)Cc1cc(-c3ccccc3C)[n+](C)cc1-2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1ccncc1C2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1cnccc1C2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1ncccc1C2
InChIInChI=1S/C21H21N2.C20H20N3.2C20H19N2.3C19H18N3.3C19H17N2/c1-13-8-9-15(3)18(10-13)21-22-20-11-17-14(2)6-5-7-16(17)19(20)12-23(21)4;1-12-5-6-13(2)16(9-12)20-22-19-10-18-15(8-7-14(3)21-18)17(19)11-23(20)4;1-13-8-9-14(2)17(10-13)20-21-19-11-15-6-4-5-7-16(15)18(19)12-22(20)3;1-13-6-4-5-7-16(13)20-11-15-10-19-17(9-8-14(2)21-19)18(15)12-22(20)3;1-12-4-5-13(2)16(8-12)19-21-18-9-14-10-20-7-6-15(14)17(18)11-22(19)3;1-12-4-5-13(2)15(8-12)19-21-18-9-14-6-7-20-10-16(14)17(18)11-22(19)3;1-12-6-7-13(2)15(9-12)19-21-18-10-17-14(5-4-8-20-17)16(18)11-22(19)3;1-13-6-3-4-8-16(13)18-11-15-10-14-7-5-9-20-19(14)17(15)12-21(18)2;1-13-5-3-4-6-16(13)19-10-14-9-15-11-20-8-7-17(15)18(14)12-21(19)2;1-13-5-3-4-6-16(13)19-10-15-9-14-7-8-20-11-17(14)18(15)12-21(19)2/h5-10,12H,11H2,1-4H3;5-9,11H,10H2,1-4H3;4-10,12H,11H2,1-3H3;4-9,11-12H,10H2,1-3H3;2*4-8,10-11H,9H2,1-3H3;4-9,11H,10H2,1-3H3;3-9,11-12H,10H2,1-2H3;2*3-8,10-12H,9H2,1-2H3/q10*+1
InChIKeyNLQMDCMUCVIZFM-UHFFFAOYSA-N
XLogP34.88
TPSA219.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002863.78
LogP ≤ 534.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 161000096) is 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccc(C)nc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cccc(C)c2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccccc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cccnc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2ccncc2C3)c1.Cc1ccc(C)c(-c2nc3c(c[n+]2C)-c2cnccc2C3)c1.Cc1ccc2c(n1)Cc1cc(-c3ccccc3C)[n+](C)cc1-2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1ccncc1C2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1cnccc1C2.Cc1ccccc1-c1cc2c(c[n+]1C)-c1ncccc1C2.
What is the InChIKey of 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is NLQMDCMUCVIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2.C20H20N3.2C20H19N2.3C19H18N3.3C19H17N2/c1-13-8-9-15(3)18(10-13)21-22-20-11-17-14(2)6-5-7-16(17)19(20)12-23(21)4;1-12-5-6-13(2)16(9-12)20-22-19-10-18-15(8-7-14(3)21-18)17(19)11-23(20)4;1-13-8-9-14(2)17(10-13)20-21-19-11-15-6-4-5-7-16(15)18(19)12-22(20)3;1-13-6-4-5-7-16(13)20-11-15-10-19-17(9-8-14(2)21-19)18(15)12-22(20)3;1-12-4-5-13(2)16(8-12)19-21-18-9-14-10-20-7-6-15(14)17(18)11-22(19)3;1-12-4-5-13(2)15(8-12)19-21-18-9-14-6-7-20-10-16(14)17(18)11-22(19)3;1-12-6-7-13(2)15(9-12)19-21-18-10-17-14(5-4-8-20-17)16(18)11-22(19)3;1-13-6-3-4-8-16(13)18-11-15-10-14-7-5-9-20-19(14)17(15)12-21(18)2;1-13-5-3-4-6-16(13)19-10-14-9-15-11-20-8-7-17(15)18(14)12-21(19)2;1-13-5-3-4-6-16(13)19-10-15-9-14-7-8-20-11-17(14)18(15)12-21(19)2/h5-10,12H,11H2,1-4H3;5-9,11H,10H2,1-4H3;4-10,12H,11H2,1-3H3;4-9,11-12H,10H2,1-3H3;2*4-8,10-11H,9H2,1-3H3;4-9,11H,10H2,1-3H3;3-9,11-12H,10H2,1-2H3;2*3-8,10-12H,9H2,1-2H3/q10*+1.
What are the key properties of 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 2863.78 g/mol, XLogP of 34.88, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-5-(2-methylphenyl)-10-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4,11-dimethyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3,8-dimethyl-9H-indeno[2,1-d]pyrimidin-3-ium;5-(2,5-dimethylphenyl)-4-methyl-6,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,11-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;5-(2,5-dimethylphenyl)-4-methyl-6,12-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;2-(2,5-dimethylphenyl)-3-methyl-9H-indeno[2,1-d]pyrimidin-3-ium;4-methyl-5-(2-methylphenyl)-11-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5-(2-methylphenyl)-12-aza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-methyl-11-(2-methylphenyl)-3-aza-12-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 161000096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).